2OR2

Structure of the W47A/W242A Mutant of Bacterial Phosphatidylinositol-Specific Phospholipase C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2003-01-01
Wavelength(s)	1.1000
Spacegroup name	P 21 21 21
Unit cell lengths	64.424, 70.028, 154.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.840
Rwork	0.186
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR (2.5)
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.840	4.540	1.840
Rmerge	0.042	0.030	0.158
Number of reflections	60615
<I/σ(I)>	22.4
Completeness [%]	98.8	99.3	90.6
Redundancy	4.4	4.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.4	290	15% 2-methyl-2,4-pentanediol, 16% PEG400, pH 5.4, vapor diffusion, temperature 290K
1	VAPOR DIFFUSION	5.4	290	15% 2-methyl-2,4-pentanediol, 16% PEG400, pH 5.4, vapor diffusion, temperature 290K